Subject: geometry comparison from MM and MOPAC output for 600 compounds

From: Alimet Ozen <[email-masked]>
Date: Thu, 17 Jan 2002 01:17:00 -0800 (PST)

Dear CCL members,
This is a question asked to me by a non-computational
fellow but unfortunately my answer was not adequate to
solve her problem: 
"Do you know any kind of software/method to compare
3D-compounds geometry calculated by Molecular
mechanics and MOPAC?"
She says these 3-D compounds are 661 antibacterials
actually but no experimental data are available.
Thanks in advance..
Sincerely yours
Alimet S. Ozen

=====
"The major difference between a thing that might go wrong and a thing that cannot possibly go wrong is that when a thing that cannot possibly go wrong goes wrong it usually turns out to be impossible to get at or repair." 
-- One of the laws of computers and programming revealed

[email-masked]
http://www.geocities.com/alchemistrial
http://www.geocities.com/alimet

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